# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CP3
_audit_block_doi                 10.5517/ccdc.csd.cc29d8ww
_database_code_depnum_ccdc_archive 'CCDC 2126968'
loop_
_audit_author_name
_audit_author_address
'zhanyong yang'
;Soochow University
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Br2 N4 O4 Zn'
_chemical_formula_sum            'C48 H34 Br2 N4 O4 Zn'
_chemical_formula_weight         955.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.4223(12)
_cell_length_b                   7.1139(4)
_cell_length_c                   25.5190(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.570(2)
_cell_angle_gamma                90
_cell_volume                     3987.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      60.54
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20100
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.546
_diffrn_reflns_theta_min         3.076
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3932
_reflns_number_total             4508
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+9.5068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C1(H1), C6(H6), C4(H4), C11(H11), C24(H24), C20(H20),
 C12(H12), C14(H14), C22(H22), C2(H2), C3(H3), C23(H23), C17(H17), C15(H15),
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.18584(2) 1.14128(5) 0.63393(2) 0.03284(12) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.58145(7) 0.750000 0.01899(13) Uani 1 2 d S T P . .
O1 O 0.43220(9) 0.7422(3) 0.75586(7) 0.0312(4) Uani 1 1 d . . . . .
O2 O 0.39206(9) 0.7080(3) 0.66934(8) 0.0349(5) Uani 1 1 d . . . . .
N005 N 0.49961(9) 0.4006(3) 0.68788(8) 0.0202(4) Uani 1 1 d . . . . .
C5 C 0.50761(11) 0.1181(3) 0.61259(10) 0.0189(5) Uani 1 1 d . . . . .
C9 C 0.49332(10) -0.3523(3) 0.53571(9) 0.0174(4) Uani 1 1 d . . . . .
C10 C 0.44643(10) -0.4880(3) 0.52150(9) 0.0183(4) Uani 1 1 d . . . . .
N009 N 0.15950(12) -0.4311(4) 0.55073(12) 0.0397(6) Uani 1 1 d . . . . .
C7 C 0.48620(10) -0.1969(3) 0.57195(9) 0.0188(4) Uani 1 1 d . . . . .
H7 H 0.458338 -0.215218 0.595055 0.023 Uiso 1 1 calc R U . . .
C8 C 0.54555(11) -0.3681(3) 0.51376(10) 0.0190(5) Uani 1 1 d . . . . .
H8 H 0.576868 -0.277045 0.523223 0.023 Uiso 1 1 calc R U . . .
C1 C 0.54209(11) 0.4070(3) 0.65773(10) 0.0200(5) Uani 1 1 d . . . . .
H1 H 0.569876 0.509313 0.662406 0.024 Uiso 1 1 calc R U . . .
C6 C 0.51549(11) -0.0317(3) 0.57533(10) 0.0203(5) Uani 1 1 d . . . . .
H6 H 0.543038 -0.010663 0.552090 0.024 Uiso 1 1 calc R U . . .
C4 C 0.54726(11) 0.2716(3) 0.62019(9) 0.0199(5) Uani 1 1 d . . . . .
H4 H 0.577860 0.282835 0.599459 0.024 Uiso 1 1 calc R U . . .
C11 C 0.38895(11) -0.4744(3) 0.54152(10) 0.0209(5) Uani 1 1 d . . . . .
H11 H 0.390882 -0.432063 0.577123 0.025 Uiso 1 1 calc R U . . .
C18 C 0.39423(12) 0.7818(4) 0.71321(10) 0.0247(5) Uani 1 1 d . . . . .
C13 C 0.27579(11) -0.4926(3) 0.52772(11) 0.0251(5) Uani 1 1 d . . . . .
C19 C 0.35085(11) 0.9397(3) 0.71896(10) 0.0223(5) Uani 1 1 d . . . . .
C24 C 0.36213(12) 1.0576(4) 0.76329(10) 0.0252(5) Uani 1 1 d . . . . .
H24 H 0.396573 1.036277 0.791075 0.030 Uiso 1 1 calc R U . . .
C20 C 0.29929(11) 0.9680(4) 0.67875(10) 0.0231(5) Uani 1 1 d . . . . .
H20 H 0.291524 0.889681 0.647974 0.028 Uiso 1 1 calc R U . . .
C12 C 0.33492(12) -0.5185(4) 0.51225(11) 0.0257(5) Uani 1 1 d . . . . .
H12 H 0.334434 -0.571863 0.478044 0.031 Uiso 1 1 calc R U . . .
C21 C 0.25987(12) 1.1119(4) 0.68463(10) 0.0245(5) Uani 1 1 d . . . . .
C14 C 0.22261(12) -0.5152(4) 0.48906(12) 0.0301(6) Uani 1 1 d . . . . .
H14 H 0.224935 -0.552018 0.453738 0.036 Uiso 1 1 calc R U . . .
C22 C 0.27129(13) 1.2348(4) 0.72755(11) 0.0283(5) Uani 1 1 d . . . . .
H22 H 0.244322 1.335948 0.729974 0.034 Uiso 1 1 calc R U . . .
C2 C 0.45894(13) 0.2596(4) 0.67835(12) 0.0332(6) Uani 1 1 d . . . . .
H2 H 0.426887 0.257361 0.697681 0.040 Uiso 1 1 calc R U . . .
C3 C 0.46144(13) 0.1188(4) 0.64208(12) 0.0307(6) Uani 1 1 d . . . . .
H3 H 0.431729 0.021777 0.637025 0.037 Uiso 1 1 calc R U . . .
C23 C 0.32314(13) 1.2068(4) 0.76708(11) 0.0300(6) Uani 1 1 d . . . . .
H23 H 0.331914 1.290003 0.796762 0.036 Uiso 1 1 calc R U . . .
C17 C 0.26856(13) -0.4418(4) 0.57864(12) 0.0303(6) Uani 1 1 d . . . . .
H17 H 0.302970 -0.427253 0.606886 0.036 Uiso 1 1 calc R U . . .
C15 C 0.16641(13) -0.4840(4) 0.50228(14) 0.0357(7) Uani 1 1 d . . . . .
H15 H 0.130920 -0.501213 0.475306 0.043 Uiso 1 1 calc R U . . .
C16 C 0.21013(14) -0.4125(4) 0.58752(14) 0.0379(7) Uani 1 1 d . . . . .
H16 H 0.206144 -0.376545 0.622504 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C21 1.900(3) . ?
Zn1 O1 1.9318(19) 2_656 ?
Zn1 O1 1.9318(19) . ?
Zn1 N005 2.040(2) . ?
Zn1 N005 2.040(2) 2_656 ?
O1 C18 1.272(3) . ?
O2 C18 1.229(3) . ?
N005 C1 1.340(3) . ?
N005 C2 1.344(3) . ?
C5 C6 1.462(3) . ?
C5 C4 1.397(3) . ?
C5 C3 1.397(4) . ?
C9 C10 1.419(3) . ?
C9 C7 1.471(3) . ?
C9 C8 1.400(3) . ?
C10 C8 1.399(3) 5_646 ?
C10 C11 1.482(3) . ?
N009 C15 1.331(4) . ?
N009 C16 1.327(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.341(3) . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?
C1 C4 1.379(3) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.327(4) . ?
C18 C19 1.512(3) . ?
C13 C12 1.469(3) . ?
C13 C14 1.396(4) . ?
C13 C17 1.389(4) . ?
C19 C24 1.391(4) . ?
C19 C20 1.398(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(4) . ?
C12 H12 0.9500 . ?
C21 C22 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9500 . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 107.42(13) 2_656 . ?
O1 Zn1 N005 101.18(8) . 2_656 ?
O1 Zn1 N005 123.54(8) 2_656 2_656 ?
O1 Zn1 N005 101.18(8) 2_656 . ?
O1 Zn1 N005 123.54(8) . . ?
N005 Zn1 N005 101.81(12) . 2_656 ?
C18 O1 Zn1 117.85(17) . . ?
C1 N005 Zn1 122.14(16) . . ?
C1 N005 C2 117.1(2) . . ?
C2 N005 Zn1 120.53(17) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 C3 116.2(2) . . ?
C3 C5 C6 123.5(2) . . ?
C10 C9 C7 120.2(2) . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 C7 121.1(2) . . ?
C9 C10 C11 121.2(2) . . ?
C8 C10 C9 118.6(2) 5_646 . ?
C8 C10 C11 120.2(2) 5_646 . ?
C15 N009 C16 116.3(3) . . ?
C9 C7 H7 117.1 . . ?
C6 C7 C9 125.9(2) . . ?
C6 C7 H7 117.1 . . ?
C9 C8 H8 118.6 . . ?
C10 C8 C9 122.8(2) 5_646 . ?
C10 C8 H8 118.6 5_646 . ?
N005 C1 H1 118.5 . . ?
N005 C1 C4 122.9(2) . . ?
C4 C1 H1 118.5 . . ?
C5 C6 H6 118.0 . . ?
C7 C6 C5 124.0(2) . . ?
C7 C6 H6 118.0 . . ?
C5 C4 H4 119.9 . . ?
C1 C4 C5 120.2(2) . . ?
C1 C4 H4 119.9 . . ?
C10 C11 H11 118.3 . . ?
C12 C11 C10 123.3(2) . . ?
C12 C11 H11 118.3 . . ?
O1 C18 C19 114.5(2) . . ?
O2 C18 O1 125.6(2) . . ?
O2 C18 C19 119.8(2) . . ?
C14 C13 C12 119.0(2) . . ?
C17 C13 C12 124.4(2) . . ?
C17 C13 C14 116.6(2) . . ?
C24 C19 C18 120.8(2) . . ?
C24 C19 C20 119.9(2) . . ?
C20 C19 C18 119.3(2) . . ?
C19 C24 H24 119.9 . . ?
C19 C24 C23 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 H20 120.6 . . ?
C11 C12 C13 126.2(2) . . ?
C11 C12 H12 116.9 . . ?
C13 C12 H12 116.9 . . ?
C20 C21 Br1 119.9(2) . . ?
C22 C21 Br1 117.8(2) . . ?
C22 C21 C20 122.2(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.6(2) . . ?
C23 C22 H22 120.7 . . ?
N005 C2 H2 118.4 . . ?
N005 C2 C3 123.3(2) . . ?
C3 C2 H2 118.4 . . ?
C5 C3 H3 120.0 . . ?
C2 C3 C5 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C13 C17 H17 120.6 . . ?
C13 C17 C16 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
N009 C15 C14 123.5(3) . . ?
N009 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
N009 C16 C17 124.8(3) . . ?
N009 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C21 C22 C23 175.4(2) . . . . ?
Zn1 O1 C18 O2 10.1(4) . . . . ?
Zn1 O1 C18 C19 -167.32(16) . . . . ?
Zn1 N005 C1 C4 171.37(18) . . . . ?
Zn1 N005 C2 C3 -170.9(3) . . . . ?
O1 C18 C19 C24 14.7(4) . . . . ?
O1 C18 C19 C20 -166.1(2) . . . . ?
O2 C18 C19 C24 -162.9(3) . . . . ?
O2 C18 C19 C20 16.3(4) . . . . ?
N005 C1 C4 C5 -0.7(4) . . . . ?
N005 C2 C3 C5 -0.5(5) . . . . ?
C9 C10 C11 C12 142.3(3) . . . . ?
C9 C7 C6 C5 -179.1(2) . . . . ?
C10 C9 C7 C6 -157.2(2) . . . . ?
C10 C9 C8 C10 -0.2(4) . . . 5_646 ?
C10 C11 C12 C13 -174.1(2) . . . . ?
C7 C9 C10 C8 179.0(2) . . . 5_646 ?
C7 C9 C10 C11 1.5(3) . . . . ?
C7 C9 C8 C10 -179.0(2) . . . 5_646 ?
C8 C9 C10 C8 0.2(4) . . . 5_646 ?
C8 C9 C10 C11 -177.3(2) . . . . ?
C8 C9 C7 C6 21.6(4) . . . . ?
C8 C10 C11 C12 -35.2(4) 5_646 . . . ?
C1 N005 C2 C3 4.1(5) . . . . ?
C6 C5 C4 C1 -176.0(2) . . . . ?
C6 C5 C3 C2 176.6(3) . . . . ?
C4 C5 C6 C7 168.8(2) . . . . ?
C4 C5 C3 C2 -3.6(4) . . . . ?
C18 C19 C24 C23 177.5(2) . . . . ?
C18 C19 C20 C21 179.7(2) . . . . ?
C13 C14 C15 N009 0.4(5) . . . . ?
C13 C17 C16 N009 0.7(5) . . . . ?
C19 C24 C23 C22 2.5(4) . . . . ?
C19 C20 C21 Br1 -174.61(19) . . . . ?
C19 C20 C21 C22 3.4(4) . . . . ?
C24 C19 C20 C21 -1.2(4) . . . . ?
C20 C19 C24 C23 -1.7(4) . . . . ?
C20 C21 C22 C23 -2.6(4) . . . . ?
C12 C13 C14 C15 -177.4(3) . . . . ?
C12 C13 C17 C16 176.8(3) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C14 C13 C12 C11 168.9(3) . . . . ?
C14 C13 C17 C16 -1.6(4) . . . . ?
C2 N005 C1 C4 -3.5(4) . . . . ?
C3 C5 C6 C7 -11.4(4) . . . . ?
C3 C5 C4 C1 4.2(4) . . . . ?
C17 C13 C12 C11 -9.4(4) . . . . ?
C17 C13 C14 C15 1.1(4) . . . . ?
C15 N009 C16 C17 0.8(5) . . . . ?
C16 N009 C15 C14 -1.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b211113a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2126966'
loop_
_audit_author_name
_audit_author_address
YZY
;Soochow University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 F2 N4 O4 Zn'
_chemical_formula_sum            'C48 H34 F2 N4 O4 Zn'
_chemical_formula_weight         834.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.545(2)
_cell_length_b                   7.1602(8)
_cell_length_c                   24.832(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.401(3)
_cell_angle_gamma                90
_cell_volume                     3915.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.050
_cell_measurement_theta_min      2.753
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1729 before and 0.0926 after correction.
The Ratio of minimum to maximum transmission is 0.6544.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26695
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2277
_reflns_number_total             3448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+7.3646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1279
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C007(H007), C009(H009), C00B(H00B), C00C(H00C), C00D(H00D),
 C00E(H00E), C00F(H00F), C00I(H00I), C00J(H00J), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.500000 0.59251(8) 0.750000 0.0396(2) Uani 1 2 d S T P . .
N002 N 0.50201(13) 0.4061(4) 0.68773(12) 0.0388(7) Uani 1 1 d . . . . .
O003 O 0.56591(16) 0.7556(4) 0.74349(14) 0.0740(10) Uani 1 1 d . . . . .
C004 C 0.45441(15) -0.6280(5) 0.48438(13) 0.0314(9) Uani 1 1 d . . . . .
H004 H 0.423586 -0.715399 0.473845 0.038 Uiso 1 1 calc R U . . .
C005 C 0.49270(15) -0.3528(5) 0.53579(13) 0.0288(8) Uani 1 1 d . . . . .
C006 C 0.44576(15) -0.4850(5) 0.51928(13) 0.0299(8) Uani 1 1 d . . . . .
C007 C 0.48582(15) -0.1964(5) 0.57192(14) 0.0326(9) Uani 1 1 d . . . . .
H007 H 0.456776 -0.210168 0.593160 0.039 Uiso 1 1 calc R U . . .
C008 C 0.27619(17) -0.5038(5) 0.52416(17) 0.0418(10) Uani 1 1 d . . . . .
C009 C 0.38822(16) -0.4730(5) 0.53835(15) 0.0351(9) Uani 1 1 d . . . . .
H009 H 0.389895 -0.433142 0.574284 0.042 Uiso 1 1 calc R U . . .
C00A C 0.50984(15) 0.1152(5) 0.61408(13) 0.0308(8) Uani 1 1 d . . . . .
C00B C 0.51648(16) -0.0378(5) 0.57757(14) 0.0352(9) Uani 1 1 d . . . . .
H00B H 0.545156 -0.022853 0.556003 0.042 Uiso 1 1 calc R U . . .
C00C C 0.54966(16) 0.2643(5) 0.62155(14) 0.0370(9) Uani 1 1 d . . . . .
H00C H 0.580150 0.269886 0.601626 0.044 Uiso 1 1 calc R U . . .
C00D C 0.54465(17) 0.4040(5) 0.65804(14) 0.0386(9) Uani 1 1 d . . . . .
H00D H 0.572346 0.501947 0.662267 0.046 Uiso 1 1 calc R U . . .
C00E C 0.46420(18) 0.1226(5) 0.64369(16) 0.0493(11) Uani 1 1 d . . . . .
H00E H 0.434970 0.028942 0.639334 0.059 Uiso 1 1 calc R U . . .
C00F C 0.33458(17) -0.5153(5) 0.50765(16) 0.0414(10) Uani 1 1 d . . . . .
H00F H 0.333797 -0.556548 0.471991 0.050 Uiso 1 1 calc R U . . .
F00G F 0.79694(15) 1.0764(6) 0.86270(13) 0.1248(13) Uani 1 1 d . . . . .
O00H O 0.60733(16) 0.6902(6) 0.82837(16) 0.1023(13) Uani 1 1 d . . . . .
C00I C 0.46206(19) 0.2665(6) 0.67907(17) 0.0538(12) Uani 1 1 d . . . . .
H00I H 0.430911 0.267277 0.698293 0.065 Uiso 1 1 calc R U . . .
C00J C 0.22268(19) -0.5119(6) 0.48456(19) 0.0550(11) Uani 1 1 d . . . . .
H00J H 0.223866 -0.526862 0.447600 0.066 Uiso 1 1 calc R U . . .
C00K C 0.6062(2) 0.7757(6) 0.7857(2) 0.0520(11) Uani 1 1 d . . . . .
N00L N 0.16172(19) -0.4782(6) 0.5511(2) 0.0781(13) Uani 1 1 d . . . . .
C00M C 0.65217(18) 0.9245(6) 0.78414(16) 0.0462(10) Uani 1 1 d . . . . .
C00N C 0.2703(2) -0.4860(7) 0.5778(2) 0.0627(13) Uani 1 1 d . . . . .
H00N H 0.304496 -0.482816 0.606498 0.075 Uiso 1 1 calc R U . . .
C00O C 0.6438(2) 1.0533(6) 0.74210(19) 0.0618(13) Uani 1 1 d . . . . .
H00O H 0.609273 1.046326 0.713844 0.074 Uiso 1 1 calc R U . . .
C00P C 0.1679(2) -0.4979(7) 0.4999(2) 0.0712(14) Uani 1 1 d . . . . .
H00P H 0.132849 -0.502543 0.472227 0.085 Uiso 1 1 calc R U . . .
C00Q C 0.7029(2) 0.9353(7) 0.82566(18) 0.0622(12) Uani 1 1 d . . . . .
H00Q H 0.708880 0.851216 0.854872 0.075 Uiso 1 1 calc R U . . .
C00R C 0.7370(3) 1.2017(8) 0.7823(2) 0.0799(16) Uani 1 1 d . . . . .
H00R H 0.765900 1.294209 0.782038 0.096 Uiso 1 1 calc R U . . .
C00S C 0.6857(2) 1.1924(8) 0.7413(2) 0.0807(16) Uani 1 1 d . . . . .
H00S H 0.679159 1.279869 0.712936 0.097 Uiso 1 1 calc R U . . .
C00T C 0.7448(2) 1.0732(8) 0.8234(2) 0.0765(15) Uani 1 1 d . . . . .
C00U C 0.2127(3) -0.4729(7) 0.5886(2) 0.0796(16) Uani 1 1 d . . . . .
H00U H 0.209748 -0.459276 0.625181 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N002 2.051(3) 2_656 ?
Zn01 N002 2.051(3) . ?
Zn01 O003 1.924(3) . ?
Zn01 O003 1.924(3) 2_656 ?
N002 C00D 1.331(4) . ?
N002 C00I 1.332(5) . ?
O003 C00K 1.239(5) . ?
C004 H004 0.9300 . ?
C004 C005 1.396(4) 5_646 ?
C004 C006 1.382(5) . ?
C005 C006 1.413(5) . ?
C005 C007 1.464(5) . ?
C006 C009 1.476(5) . ?
C007 H007 0.9300 . ?
C007 C00B 1.321(5) . ?
C008 C00F 1.463(5) . ?
C008 C00J 1.384(5) . ?
C008 C00N 1.373(6) . ?
C009 H009 0.9300 . ?
C009 C00F 1.319(5) . ?
C00A C00B 1.450(5) . ?
C00A C00C 1.381(5) . ?
C00A C00E 1.388(5) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00D 1.371(5) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00I 1.361(5) . ?
C00F H00F 0.9300 . ?
F00G C00T 1.357(5) . ?
O00H C00K 1.220(5) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00P 1.371(6) . ?
C00K C00M 1.492(6) . ?
N00L C00P 1.316(6) . ?
N00L C00U 1.315(7) . ?
C00M C00O 1.375(6) . ?
C00M C00Q 1.367(6) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.385(6) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.376(6) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.377(7) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.369(7) . ?
C00R C00T 1.357(7) . ?
C00S H00S 0.9300 . ?
C00U H00U 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 Zn01 N002 98.77(17) . 2_656 ?
O003 Zn01 N002 126.95(13) 2_656 . ?
O003 Zn01 N002 126.95(13) . 2_656 ?
O003 Zn01 N002 100.91(13) . . ?
O003 Zn01 N002 100.91(13) 2_656 2_656 ?
O003 Zn01 O003 105.2(2) 2_656 . ?
C00D N002 Zn01 124.1(2) . . ?
C00D N002 C00I 116.5(3) . . ?
C00I N002 Zn01 119.1(2) . . ?
C00K O003 Zn01 116.0(3) . . ?
C005 C004 H004 118.5 5_646 . ?
C006 C004 H004 118.5 . . ?
C006 C004 C005 123.0(3) . 5_646 ?
C004 C005 C006 118.3(3) 5_646 . ?
C004 C005 C007 120.4(3) 5_646 . ?
C006 C005 C007 121.2(3) . . ?
C004 C006 C005 118.7(3) . . ?
C004 C006 C009 119.8(3) . . ?
C005 C006 C009 121.5(3) . . ?
C005 C007 H007 116.5 . . ?
C00B C007 C005 126.9(3) . . ?
C00B C007 H007 116.5 . . ?
C00J C008 C00F 119.9(4) . . ?
C00N C008 C00F 123.9(4) . . ?
C00N C008 C00J 116.3(4) . . ?
C006 C009 H009 117.9 . . ?
C00F C009 C006 124.1(3) . . ?
C00F C009 H009 117.9 . . ?
C00C C00A C00B 121.1(3) . . ?
C00C C00A C00E 115.7(3) . . ?
C00E C00A C00B 123.2(3) . . ?
C007 C00B C00A 126.4(3) . . ?
C007 C00B H00B 116.8 . . ?
C00A C00B H00B 116.8 . . ?
C00A C00C H00C 119.7 . . ?
C00D C00C C00A 120.6(3) . . ?
C00D C00C H00C 119.7 . . ?
N002 C00D C00C 123.1(3) . . ?
N002 C00D H00D 118.4 . . ?
C00C C00D H00D 118.4 . . ?
C00A C00E H00E 119.9 . . ?
C00I C00E C00A 120.3(3) . . ?
C00I C00E H00E 119.9 . . ?
C008 C00F H00F 116.8 . . ?
C009 C00F C008 126.4(4) . . ?
C009 C00F H00F 116.8 . . ?
N002 C00I C00E 123.8(3) . . ?
N002 C00I H00I 118.1 . . ?
C00E C00I H00I 118.1 . . ?
C008 C00J H00J 120.0 . . ?
C00P C00J C008 119.9(4) . . ?
C00P C00J H00J 120.0 . . ?
O003 C00K C00M 116.6(4) . . ?
O00H C00K O003 123.4(4) . . ?
O00H C00K C00M 119.8(4) . . ?
C00U N00L C00P 115.4(4) . . ?
C00O C00M C00K 121.0(4) . . ?
C00Q C00M C00K 119.6(4) . . ?
C00Q C00M C00O 119.4(4) . . ?
C008 C00N H00N 120.6 . . ?
C008 C00N C00U 118.9(5) . . ?
C00U C00N H00N 120.6 . . ?
C00M C00O H00O 119.6 . . ?
C00M C00O C00S 120.9(4) . . ?
C00S C00O H00O 119.6 . . ?
C00J C00P H00P 117.8 . . ?
N00L C00P C00J 124.4(5) . . ?
N00L C00P H00P 117.8 . . ?
C00M C00Q H00Q 120.7 . . ?
C00M C00Q C00T 118.7(4) . . ?
C00T C00Q H00Q 120.7 . . ?
C00S C00R H00R 120.7 . . ?
C00T C00R H00R 120.7 . . ?
C00T C00R C00S 118.6(5) . . ?
C00O C00S H00S 120.1 . . ?
C00R C00S C00O 119.8(5) . . ?
C00R C00S H00S 120.1 . . ?
F00G C00T C00Q 118.6(5) . . ?
C00R C00T F00G 118.8(5) . . ?
C00R C00T C00Q 122.6(5) . . ?
N00L C00U C00N 125.1(5) . . ?
N00L C00U H00U 117.5 . . ?
C00N C00U H00U 117.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 N002 C00D C00C 171.4(3) . . . . ?
Zn01 N002 C00I C00E -171.5(3) . . . . ?
Zn01 O003 C00K O00H 4.5(6) . . . . ?
Zn01 O003 C00K C00M -170.3(3) . . . . ?
O003 C00K C00M C00O 11.3(6) . . . . ?
O003 C00K C00M C00Q -170.0(4) . . . . ?
C004 C005 C006 C004 0.5(5) 5_646 . . . ?
C004 C005 C006 C009 -179.3(3) 5_646 . . . ?
C004 C005 C007 C00B 19.6(5) 5_646 . . . ?
C004 C006 C009 C00F -36.7(5) . . . . ?
C005 C004 C006 C005 -0.6(6) 5_646 . . . ?
C005 C004 C006 C009 179.3(3) 5_646 . . . ?
C005 C006 C009 C00F 143.1(4) . . . . ?
C005 C007 C00B C00A -179.1(3) . . . . ?
C006 C005 C007 C00B -158.7(4) . . . . ?
C006 C009 C00F C008 -179.2(4) . . . . ?
C007 C005 C006 C004 178.9(3) . . . . ?
C007 C005 C006 C009 -0.9(5) . . . . ?
C008 C00J C00P N00L -0.6(7) . . . . ?
C008 C00N C00U N00L 0.8(8) . . . . ?
C00A C00C C00D N002 -0.4(6) . . . . ?
C00A C00E C00I N002 0.0(7) . . . . ?
C00B C00A C00C C00D -177.0(3) . . . . ?
C00B C00A C00E C00I 177.2(4) . . . . ?
C00C C00A C00B C007 171.8(4) . . . . ?
C00C C00A C00E C00I -2.6(6) . . . . ?
C00D N002 C00I C00E 2.4(6) . . . . ?
C00E C00A C00B C007 -8.0(6) . . . . ?
C00E C00A C00C C00D 2.8(5) . . . . ?
C00F C008 C00J C00P -178.9(4) . . . . ?
C00F C008 C00N C00U 178.8(4) . . . . ?
O00H C00K C00M C00O -163.7(4) . . . . ?
O00H C00K C00M C00Q 15.0(6) . . . . ?
C00I N002 C00D C00C -2.2(5) . . . . ?
C00J C008 C00F C009 165.5(4) . . . . ?
C00J C008 C00N C00U -1.6(6) . . . . ?
C00K C00M C00O C00S 178.9(4) . . . . ?
C00K C00M C00Q C00T 179.8(4) . . . . ?
C00M C00O C00S C00R 1.0(8) . . . . ?
C00M C00Q C00T F00G -175.8(4) . . . . ?
C00M C00Q C00T C00R 1.8(8) . . . . ?
C00N C008 C00F C009 -14.9(7) . . . . ?
C00N C008 C00J C00P 1.5(6) . . . . ?
C00O C00M C00Q C00T -1.5(7) . . . . ?
C00P N00L C00U C00N 0.1(8) . . . . ?
C00Q C00M C00O C00S 0.1(7) . . . . ?
C00S C00R C00T F00G 176.9(5) . . . . ?
C00S C00R C00T C00Q -0.7(9) . . . . ?
C00T C00R C00S C00O -0.7(8) . . . . ?
C00U N00L C00P C00J -0.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CP4
_audit_block_doi                 10.5517/ccdc.csd.cc29d8xx
_database_code_depnum_ccdc_archive 'CCDC 2126969'
loop_
_audit_author_name
_audit_author_address
'zhanyong yang'
;Soochow University
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H28 N5 O6 Zn'
_chemical_formula_sum            'C42 H28 N5 O6 Zn'
_chemical_formula_weight         764.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.9814(9)
_cell_length_b                   5.7781(3)
_cell_length_c                   20.4176(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.519(3)
_cell_angle_gamma                90
_cell_volume                     1760.29(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.156
_cell_measurement_theta_min      2.587
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1470 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.9134.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47619
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3084
_reflns_number_total             4064
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     378
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0739
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1076P)²+3.9300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C17A-C13 = C17A-C16A = N2A-C16A = N2A-C15A = C15A-C14A = C14A-C13
 1.39 with sigma of 0.002
 C17A-N2A
 2.408 with sigma of 0.002
 C17A-N2A \\sim N2A-C14A \\sim C16A-C13 \\sim C13-C15A
 with sigma of 0.02
 C17A-C12 \\sim C12-C14A
 with sigma of 0.02
 C17-C12 \\sim C12-C14
 with sigma of 0.02
3. Restrained planarity
 C13, C14A, C15A, N2A, C16A, C17A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim N2 \\sim C16 \\sim C17 \\sim C14A \\sim
C15A \\sim N2A \\sim C16A \\sim C17A: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3A
Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(N2A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(N2)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17)=FVAR(1)
 Fixed Sof: O2B(0.5) N3(0.5) O3(0.5) O4(0.5) O2A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C14A(H14A), C15A(H15A),
 C16A(H16A), C17A(H17A)
6.b Fitted hexagon refined as free rotating group:
 C13(C14,C15,N2,C16,C17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 -1.14156(11) 0.250000 0.0348(2) Uani 1 2 d S T P . .
O1 O 0.5075(2) -1.3400(6) 0.32982(16) 0.0510(8) Uani 1 1 d . . . . .
N1 N 0.3932(2) -0.9283(6) 0.19488(18) 0.0389(8) Uani 1 1 d . . . . .
C1 C 0.3381(3) -0.9555(10) 0.1216(2) 0.0520(11) Uani 1 1 d . . . . .
H1 H 0.347957 -1.078196 0.096890 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2678(3) -0.8088(11) 0.0819(3) 0.0626(14) Uani 1 1 d . . . . .
H2 H 0.231364 -0.832741 0.031058 0.075 Uiso 1 1 calc R U . . .
O2B O 0.3758(8) -1.195(2) 0.3192(5) 0.102(4) Uani 0.5 1 d . . P A -1
C3 C 0.2506(3) -0.6265(9) 0.1164(3) 0.0524(12) Uani 1 1 d . . . . .
N3 N 0.3594(7) -1.216(2) 0.4268(5) 0.083(4) Uani 0.5 1 d . . P A -1
O3 O 0.3371(7) -1.083(2) 0.4615(6) 0.108(3) Uani 0.5 1 d . U P A -1
C4 C 0.3075(3) -0.5978(9) 0.1920(3) 0.0579(12) Uani 1 1 d . . . . .
H4 H 0.299157 -0.475682 0.217696 0.069 Uiso 1 1 calc R U . . .
O4 O 0.3156(7) -1.241(2) 0.3573(6) 0.097(3) Uani 0.5 1 d . U P A -1
C5 C 0.3769(3) -0.7527(8) 0.2288(3) 0.0525(11) Uani 1 1 d . . . . .
H5 H 0.413971 -0.733235 0.279695 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1750(4) -0.4728(12) 0.0724(3) 0.0682(15) Uani 1 1 d . . . . .
H6 H 0.140152 -0.512552 0.022467 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1506(4) -0.2907(10) 0.0936(3) 0.0649(14) Uani 1 1 d . . . . .
H7 H 0.184668 -0.249049 0.143433 0.078 Uiso 1 1 calc R U . . .
C8 C 0.0736(3) -0.1403(9) 0.0470(3) 0.0609(13) Uani 1 1 d . . . . .
C9 C 0.0258(4) -0.1748(10) -0.0300(3) 0.0673(15) Uani 1 1 d . . . . .
H9 H 0.043739 -0.294452 -0.050346 0.081 Uiso 1 1 calc R U . . .
C10 C 0.0471(4) 0.0410(10) 0.0779(3) 0.0619(13) Uani 1 1 d . . . . .
C11 C 0.0934(5) 0.0972(12) 0.1584(3) 0.0811(18) Uani 1 1 d . . . . .
H11 H 0.132939 -0.013432 0.190197 0.097 Uiso 1 1 calc R U . . .
C12 C 0.0847(5) 0.2820(16) 0.1889(4) 0.106(2) Uani 1 1 d D U . . .
H12 H 0.043219 0.387772 0.156317 0.128 Uiso 1 1 calc R U . . .
C13 C 0.1311(5) 0.3538(13) 0.2690(3) 0.121(2) Uani 1 1 d DG U . . .
C14 C 0.1072(7) 0.5297(18) 0.3026(6) 0.124(3) Uani 0.434(10) 1 d DG U P B 1
H14 H 0.058861 0.625484 0.273743 0.149 Uiso 0.434(10) 1 calc R U P B 1
C15 C 0.1555(10) 0.563(3) 0.3792(6) 0.129(3) Uani 0.434(10) 1 d G U P B 1
H15 H 0.139566 0.680221 0.401670 0.155 Uiso 0.434(10) 1 calc R U P B 1
N2 N 0.2278(9) 0.419(3) 0.4223(4) 0.126(3) Uani 0.434(10) 1 d G U P B 1
C16 C 0.2516(8) 0.243(2) 0.3888(5) 0.129(3) Uani 0.434(10) 1 d G U P B 1
H16 H 0.299972 0.147692 0.417610 0.154 Uiso 0.434(10) 1 calc R U P B 1
C17 C 0.2033(7) 0.2107(17) 0.3121(5) 0.122(3) Uani 0.434(10) 1 d DG U P B 1
H17 H 0.219267 0.092950 0.289683 0.147 Uiso 0.434(10) 1 calc R U P B 1
C18 C 0.4754(5) -1.2642(12) 0.3662(3) 0.0824(18) Uani 1 1 d . U . . .
C19 C 0.4849(4) -1.3945(9) 0.4334(3) 0.0643(15) Uani 1 1 d . . . . .
C20 C 0.4329(5) -1.3536(11) 0.4654(3) 0.082(2) Uani 1 1 d . . . . .
C21 C 0.5523(5) -1.5447(12) 0.4688(3) 0.0807(19) Uani 1 1 d . . . . .
H21 H 0.589628 -1.580624 0.448552 0.097 Uiso 1 1 calc R U . . .
O2A O 0.4708(6) -1.0386(12) 0.3682(4) 0.065(2) Uani 0.5 1 d . . P A 1
C14A C 0.1097(8) 0.5787(14) 0.2795(5) 0.120(3) Uani 0.566(10) 1 d D U P B 2
H14A H 0.080274 0.674115 0.238098 0.144 Uiso 0.566(10) 1 calc R U P B 2
C15A C 0.1306(10) 0.666(2) 0.3494(6) 0.128(3) Uani 0.566(10) 1 d D U P B 2
H15A H 0.116609 0.817626 0.355307 0.154 Uiso 0.566(10) 1 calc R U P B 2
N2A N 0.1733(10) 0.518(2) 0.4100(6) 0.127(3) Uani 0.566(10) 1 d D U P B 2
C16A C 0.1959(10) 0.294(2) 0.4009(4) 0.124(3) Uani 0.566(10) 1 d D U P B 2
H16A H 0.228186 0.200738 0.442479 0.149 Uiso 0.566(10) 1 calc R U P B 2
C17A C 0.1704(10) 0.2075(17) 0.3301(4) 0.122(3) Uani 0.566(10) 1 d D U P B 2
H17A H 0.179687 0.052374 0.323658 0.146 Uiso 0.566(10) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.947(3) . ?
Zn1 O1 1.947(3) 2_655 ?
Zn1 N1 2.031(3) . ?
Zn1 N1 2.031(3) 2_655 ?
O1 C18 1.194(6) . ?
N1 C1 1.343(5) . ?
N1 C5 1.330(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(8) . ?
O2B O4 1.575(13) . ?
O2B C18 1.545(12) . ?
O2B O2A 1.697(15) . ?
C3 C4 1.385(7) . ?
C3 C6 1.465(7) . ?
N3 O3 1.221(14) . ?
N3 O4 1.258(13) . ?
N3 C20 1.369(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.280(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.477(7) . ?
C8 C9 1.396(7) . ?
C8 C10 1.404(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(7) 3 ?
C10 C11 1.481(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.279(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.496(9) . ?
C13 C14 1.3900 . ?
C13 C17 1.3900 . ?
C13 C14A 1.393(2) . ?
C13 C17A 1.385(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 N2 1.3900 . ?
N2 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.505(7) . ?
C18 O2A 1.308(10) . ?
C19 C20 1.348(8) . ?
C19 C21 1.340(8) . ?
C20 C21 1.375(7) 3_626 ?
C21 H21 0.9300 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.390(2) . ?
C15A H15A 0.9300 . ?
C15A N2A 1.390(2) . ?
N2A C16A 1.389(2) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.389(2) . ?
C17A H17A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 107.83(19) . 2_655 ?
O1 Zn1 N1 102.10(14) 2_655 . ?
O1 Zn1 N1 120.35(14) . . ?
O1 Zn1 N1 102.10(14) . 2_655 ?
O1 Zn1 N1 120.35(14) 2_655 2_655 ?
N1 Zn1 N1 105.3(2) 2_655 . ?
C18 O1 Zn1 116.0(4) . . ?
C1 N1 Zn1 120.6(3) . . ?
C5 N1 Zn1 121.8(3) . . ?
C5 N1 C1 117.5(4) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(5) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
O4 O2B O2A 117.2(8) . . ?
C18 O2B O4 115.2(7) . . ?
C18 O2B O2A 47.3(5) . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 C6 119.2(5) . . ?
C4 C3 C6 123.6(5) . . ?
O3 N3 O4 123.2(11) . . ?
O3 N3 C20 118.7(9) . . ?
O4 N3 C20 118.0(10) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
N3 O4 O2B 111.4(9) . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C3 C6 H6 115.8 . . ?
C7 C6 C3 128.4(6) . . ?
C7 C6 H6 115.8 . . ?
C6 C7 H7 116.8 . . ?
C6 C7 C8 126.5(5) . . ?
C8 C7 H7 116.8 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 C10 118.2(5) . . ?
C10 C8 C7 121.6(5) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.8(5) 3 . ?
C10 C9 H9 118.1 3 . ?
C8 C10 C11 123.3(5) . . ?
C9 C10 C8 117.9(5) 3 . ?
C9 C10 C11 118.8(5) 3 . ?
C10 C11 H11 116.6 . . ?
C12 C11 C10 126.9(7) . . ?
C12 C11 H11 116.6 . . ?
C11 C12 H12 115.1 . . ?
C11 C12 C13 129.8(7) . . ?
C13 C12 H12 115.1 . . ?
C14 C13 C12 128.1(5) . . ?
C14 C13 C17 120.0 . . ?
C17 C13 C12 111.8(5) . . ?
C14A C13 C12 112.8(6) . . ?
C17A C13 C12 126.2(7) . . ?
C17A C13 C14A 118.7(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 N2 120.0 . . ?
N2 C15 H15 120.0 . . ?
C16 N2 C15 120.0 . . ?
N2 C16 H16 120.0 . . ?
N2 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C13 C17 H17 120.0 . . ?
C16 C17 C13 120.0 . . ?
C16 C17 H17 120.0 . . ?
O1 C18 O2B 113.4(6) . . ?
O1 C18 C19 120.1(5) . . ?
O1 C18 O2A 115.9(6) . . ?
C19 C18 O2B 107.7(6) . . ?
O2A C18 O2B 72.5(7) . . ?
O2A C18 C19 116.9(5) . . ?
C20 C19 C18 123.0(5) . . ?
C21 C19 C18 120.5(5) . . ?
C21 C19 C20 116.2(5) . . ?
N3 C20 C21 120.1(6) . 3_626 ?
C19 C20 N3 116.8(5) . . ?
C19 C20 C21 122.9(6) . 3_626 ?
C19 C21 C20 120.9(5) . 3_626 ?
C19 C21 H21 119.5 . . ?
C20 C21 H21 119.5 3_626 . ?
C18 O2A O2B 60.2(6) . . ?
C13 C14A H14A 118.7 . . ?
C15A C14A C13 122.6(7) . . ?
C15A C14A H14A 118.7 . . ?
C14A C15A H15A 121.4 . . ?
C14A C15A N2A 117.3(8) . . ?
N2A C15A H15A 121.4 . . ?
C16A N2A C15A 121.1(6) . . ?
N2A C16A H16A 119.9 . . ?
N2A C16A C17A 120.3(3) . . ?
C17A C16A H16A 119.9 . . ?
C13 C17A C16A 119.6(6) . . ?
C13 C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C18 O2B 56.1(8) . . . . ?
Zn1 O1 C18 C19 -174.5(5) . . . . ?
Zn1 O1 C18 O2A -25.0(9) . . . . ?
Zn1 N1 C1 C2 -177.0(4) . . . . ?
Zn1 N1 C5 C4 176.6(4) . . . . ?
O1 C18 C19 C20 -162.6(7) . . . . ?
O1 C18 C19 C21 23.7(11) . . . . ?
O1 C18 O2A O2B 108.0(7) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
C1 N1 C5 C4 -1.0(7) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 C2 C3 C6 179.9(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C2 C3 C6 C7 -177.1(6) . . . . ?
O2B C18 C19 C20 -30.8(10) . . . . ?
O2B C18 C19 C21 155.5(8) . . . . ?
C3 C4 C5 N1 1.2(8) . . . . ?
C3 C6 C7 C8 179.9(5) . . . . ?
O3 N3 O4 O2B 124.0(13) . . . . ?
O3 N3 C20 C19 -143.8(11) . . . . ?
O3 N3 C20 C21 40.4(16) . . . 3_626 ?
C4 C3 C6 C7 2.2(10) . . . . ?
O4 O2B C18 O1 144.2(9) . . . . ?
O4 O2B C18 C19 8.8(12) . . . . ?
O4 O2B C18 O2A -104.6(10) . . . . ?
O4 O2B O2A C18 100.3(9) . . . . ?
O4 N3 C20 C19 39.4(15) . . . . ?
O4 N3 C20 C21 -136.4(10) . . . 3_626 ?
C5 N1 C1 C2 0.6(7) . . . . ?
C6 C3 C4 C5 179.8(5) . . . . ?
C6 C7 C8 C9 -7.7(10) . . . . ?
C6 C7 C8 C10 172.9(6) . . . . ?
C7 C8 C9 C10 -179.8(6) . . . 3 ?
C7 C8 C10 C9 179.7(5) . . . 3 ?
C7 C8 C10 C11 0.4(9) . . . . ?
C8 C10 C11 C12 165.9(7) . . . . ?
C9 C8 C10 C9 0.4(10) . . . 3 ?
C9 C8 C10 C11 -179.0(6) . . . . ?
C9 C10 C11 C12 -13.4(11) 3 . . . ?
C10 C8 C9 C10 -0.4(10) . . . 3 ?
C10 C11 C12 C13 -177.8(7) . . . . ?
C11 C12 C13 C14 -164.9(9) . . . . ?
C11 C12 C13 C17 11.4(12) . . . . ?
C11 C12 C13 C14A 174.2(9) . . . . ?
C11 C12 C13 C17A -23.6(15) . . . . ?
C12 C13 C14 C15 176.0(8) . . . . ?
C12 C13 C17 C16 -176.6(7) . . . . ?
C12 C13 C14A C15A 167.2(9) . . . . ?
C12 C13 C17A C16A -167.8(11) . . . . ?
C13 C14 C15 N2 0.0 . . . . ?
C13 C14A C15A N2A -1.0(15) . . . . ?
C14 C13 C17 C16 0.0 . . . . ?
C14 C15 N2 C16 0.0 . . . . ?
C15 N2 C16 C17 0.0 . . . . ?
N2 C16 C17 C13 0.0 . . . . ?
C17 C13 C14 C15 0.0 . . . . ?
C18 O2B O4 N3 32.6(15) . . . . ?
C18 C19 C20 N3 11.4(12) . . . . ?
C18 C19 C20 C21 -173.0(7) . . . 3_626 ?
C18 C19 C21 C20 173.2(7) . . . 3_626 ?
C19 C18 O2A O2B -101.4(7) . . . . ?
C20 N3 O4 O2B -59.3(15) . . . . ?
C20 C19 C21 C20 -0.9(12) . . . 3_626 ?
C21 C19 C20 N3 -174.6(9) . . . . ?
C21 C19 C20 C21 1.0(12) . . . 3_626 ?
O2A O2B O4 N3 -20.5(14) . . . . ?
O2A O2B C18 O1 -111.2(7) . . . . ?
O2A O2B C18 C19 113.4(6) . . . . ?
O2A C18 C19 C20 48.1(11) . . . . ?
O2A C18 C19 C21 -125.6(8) . . . . ?
C14A C13 C17A C16A -6.5(18) . . . . ?
C14A C15A N2A C16A 2(2) . . . . ?
C15A N2A C16A C17A -5(2) . . . . ?
N2A C16A C17A C13 7(2) . . . . ?
C17A C13 C14A C15A 3.5(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b211110d_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2126967'
loop_
_audit_author_name
_audit_author_address
YZY
;Soochow University
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H34 Cl2 N4 O4 Zn'
_chemical_formula_sum            'C48 H34 Cl2 N4 O4 Zn'
_chemical_formula_weight         867.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.4956(19)
_cell_length_b                   7.1451(6)
_cell_length_c                   25.4267(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.767(4)
_cell_angle_gamma                90
_cell_volume                     4001.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.492
_cell_measurement_theta_min      2.708
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1726 before and 0.0888 after correction.
The Ratio of minimum to maximum transmission is 0.7882.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            71453
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.658
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3524
_reflns_number_total             4654
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+5.9363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00J(H00J), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.500000 0.57735(5) 0.750000 0.02963(12) Uani 1 2 d S T P . .
Cl00 Cl 0.81007(4) 1.10150(13) 0.86461(3) 0.0653(2) Uani 1 1 d . . . . .
O003 O 0.56669(9) 0.7390(3) 0.74411(8) 0.0559(5) Uani 1 1 d . . . . .
N004 N 0.50056(9) 0.3945(3) 0.68820(8) 0.0315(4) Uani 1 1 d . . . . .
C005 C 0.54533(10) -0.3701(3) 0.51436(9) 0.0289(5) Uani 1 1 d . . . . .
H005 H 0.575945 -0.281680 0.524057 0.035 Uiso 1 1 calc R U . . .
C006 C 0.49297(9) -0.3538(3) 0.53572(8) 0.0257(5) Uani 1 1 d . . . . .
C007 C 0.50863(10) 0.1122(3) 0.61368(9) 0.0280(5) Uani 1 1 d . . . . .
C008 C 0.54740(10) 0.2641(3) 0.62093(9) 0.0315(5) Uani 1 1 d . . . . .
H008 H 0.577097 0.274508 0.600449 0.038 Uiso 1 1 calc R U . . .
C009 C 0.55365(10) -0.5119(3) 0.47941(8) 0.0264(5) Uani 1 1 d . . . . .
C00A C 0.48589(10) -0.1986(3) 0.57171(9) 0.0299(5) Uani 1 1 d . . . . .
H00A H 0.457426 -0.214542 0.593215 0.036 Uiso 1 1 calc R U . . .
C00B C 0.51586(11) -0.0382(3) 0.57667(9) 0.0329(5) Uani 1 1 d . . . . .
H00B H 0.543819 -0.019784 0.554797 0.040 Uiso 1 1 calc R U . . .
O00C O 0.60744(11) 0.6927(4) 0.82941(10) 0.0773(8) Uani 1 1 d . . . . .
C00D C 0.54258(11) 0.3997(3) 0.65799(9) 0.0317(5) Uani 1 1 d . . . . .
H00D H 0.569730 0.499357 0.662255 0.038 Uiso 1 1 calc R U . . .
C00E C 0.61081(10) -0.5238(3) 0.45962(10) 0.0319(5) Uani 1 1 d . . . . .
H00E H 0.608729 -0.562672 0.424386 0.038 Uiso 1 1 calc R U . . .
C00F C 0.66461(11) -0.4826(4) 0.48880(10) 0.0393(6) Uani 1 1 d . . . . .
H00F H 0.665300 -0.437512 0.523240 0.047 Uiso 1 1 calc R U . . .
C00G C 0.70162(12) 0.9451(4) 0.82175(10) 0.0393(6) Uani 1 1 d . . . . .
H00G H 0.708778 0.864686 0.851123 0.047 Uiso 1 1 calc R U . . .
C00H C 0.72359(11) -0.4999(4) 0.47296(11) 0.0379(6) Uani 1 1 d . . . . .
C00I C 0.74217(12) 1.0852(4) 0.81745(10) 0.0420(6) Uani 1 1 d . . . . .
C00J C 0.46324(13) 0.1134(4) 0.64345(12) 0.0487(7) Uani 1 1 d . . . . .
H00J H 0.434540 0.017956 0.639081 0.058 Uiso 1 1 calc R U . . .
C00K C 0.65010(11) 0.9249(3) 0.78197(10) 0.0357(5) Uani 1 1 d . . . . .
C00L C 0.60603(12) 0.7695(4) 0.78585(11) 0.0406(6) Uani 1 1 d . . . . .
C00M C 0.46076(14) 0.2545(4) 0.67911(12) 0.0542(8) Uani 1 1 d . . . . .
H00M H 0.429541 0.252723 0.698098 0.065 Uiso 1 1 calc R U . . .
N00N N 0.83873(12) -0.5436(4) 0.44796(15) 0.0712(9) Uani 1 1 d . . . . .
C00O C 0.63970(12) 1.0470(4) 0.73900(11) 0.0434(6) Uani 1 1 d . . . . .
H00O H 0.605671 1.031912 0.711620 0.052 Uiso 1 1 calc R U . . .
C00P C 0.73159(13) 1.2111(4) 0.77583(12) 0.0515(7) Uani 1 1 d . . . . .
H00P H 0.758861 1.307579 0.774083 0.062 Uiso 1 1 calc R U . . .
C00Q C 0.67975(13) 1.1914(4) 0.73668(12) 0.0560(8) Uani 1 1 d . . . . .
H00Q H 0.671676 1.276379 0.708412 0.067 Uiso 1 1 calc R U . . .
C00R C 0.77657(12) -0.4896(4) 0.51171(13) 0.0505(7) Uani 1 1 d . . . . .
H00R H 0.774724 -0.467722 0.547398 0.061 Uiso 1 1 calc R U . . .
C00S C 0.73006(13) -0.5298(4) 0.42075(13) 0.0522(7) Uani 1 1 d . . . . .
H00S H 0.696223 -0.535979 0.392830 0.063 Uiso 1 1 calc R U . . .
C00T C 0.83195(14) -0.5117(5) 0.49744(17) 0.0643(9) Uani 1 1 d . . . . .
H00T H 0.866717 -0.503720 0.524353 0.077 Uiso 1 1 calc R U . . .
C00U C 0.78794(16) -0.5505(5) 0.41090(16) 0.0687(10) Uani 1 1 d . . . . .
H00U H 0.791496 -0.570767 0.375543 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O003 1.9235(18) 2_656 ?
Zn01 O003 1.9235(19) . ?
Zn01 N004 2.0454(18) . ?
Zn01 N004 2.0454(18) 2_656 ?
Cl00 C00I 1.743(3) . ?
O003 C00L 1.255(3) . ?
N004 C00D 1.335(3) . ?
N004 C00M 1.331(3) . ?
C005 H005 0.9300 . ?
C005 C006 1.399(3) . ?
C005 C009 1.385(3) . ?
C006 C009 1.415(3) 5_646 ?
C006 C00A 1.467(3) . ?
C007 C008 1.381(3) . ?
C007 C00B 1.459(3) . ?
C007 C00J 1.390(3) . ?
C008 H008 0.9300 . ?
C008 C00D 1.371(3) . ?
C009 C00E 1.476(3) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.322(3) . ?
C00B H00B 0.9300 . ?
O00C C00L 1.230(3) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.317(3) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.468(3) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.373(4) . ?
C00G C00K 1.382(4) . ?
C00H C00R 1.385(4) . ?
C00H C00S 1.381(4) . ?
C00I C00P 1.372(4) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.365(4) . ?
C00K C00L 1.505(4) . ?
C00K C00O 1.380(4) . ?
C00M H00M 0.9300 . ?
N00N C00T 1.318(5) . ?
N00N C00U 1.325(5) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.379(4) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.377(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00T 1.376(4) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.383(4) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Zn01 O003 106.17(14) 2_656 . ?
O003 Zn01 N004 124.78(8) . 2_656 ?
O003 Zn01 N004 101.34(8) . . ?
O003 Zn01 N004 101.34(8) 2_656 2_656 ?
O003 Zn01 N004 124.79(8) 2_656 . ?
N004 Zn01 N004 100.63(11) 2_656 . ?
C00L O003 Zn01 117.71(17) . . ?
C00D N004 Zn01 122.73(15) . . ?
C00M N004 Zn01 120.28(16) . . ?
C00M N004 C00D 116.8(2) . . ?
C006 C005 H005 118.5 . . ?
C009 C005 H005 118.5 . . ?
C009 C005 C006 123.0(2) . . ?
C005 C006 C009 118.31(19) . 5_646 ?
C005 C006 C00A 120.8(2) . . ?
C009 C006 C00A 120.87(19) 5_646 . ?
C008 C007 C00B 121.0(2) . . ?
C008 C007 C00J 115.9(2) . . ?
C00J C007 C00B 123.2(2) . . ?
C007 C008 H008 119.6 . . ?
C00D C008 C007 120.7(2) . . ?
C00D C008 H008 119.6 . . ?
C005 C009 C006 118.71(19) . 5_646 ?
C005 C009 C00E 120.1(2) . . ?
C006 C009 C00E 121.16(19) 5_646 . ?
C006 C00A H00A 116.7 . . ?
C00B C00A C006 126.6(2) . . ?
C00B C00A H00A 116.7 . . ?
C007 C00B H00B 117.4 . . ?
C00A C00B C007 125.3(2) . . ?
C00A C00B H00B 117.4 . . ?
N004 C00D C008 122.7(2) . . ?
N004 C00D H00D 118.6 . . ?
C008 C00D H00D 118.6 . . ?
C009 C00E H00E 118.0 . . ?
C00F C00E C009 124.0(2) . . ?
C00F C00E H00E 118.0 . . ?
C00E C00F H00F 116.4 . . ?
C00E C00F C00H 127.2(2) . . ?
C00H C00F H00F 116.4 . . ?
C00I C00G H00G 120.3 . . ?
C00I C00G C00K 119.3(2) . . ?
C00K C00G H00G 120.3 . . ?
C00R C00H C00F 119.7(2) . . ?
C00S C00H C00F 123.7(2) . . ?
C00S C00H C00R 116.6(2) . . ?
C00G C00I Cl00 119.8(2) . . ?
C00P C00I Cl00 118.5(2) . . ?
C00P C00I C00G 121.7(2) . . ?
C007 C00J H00J 120.0 . . ?
C00M C00J C007 120.1(2) . . ?
C00M C00J H00J 120.0 . . ?
C00G C00K C00L 119.6(2) . . ?
C00O C00K C00G 119.6(2) . . ?
C00O C00K C00L 120.7(2) . . ?
O003 C00L C00K 115.6(2) . . ?
O00C C00L O003 124.7(3) . . ?
O00C C00L C00K 119.4(2) . . ?
N004 C00M C00J 123.6(2) . . ?
N004 C00M H00M 118.2 . . ?
C00J C00M H00M 118.2 . . ?
C00T N00N C00U 115.7(3) . . ?
C00K C00O H00O 120.0 . . ?
C00Q C00O C00K 120.0(3) . . ?
C00Q C00O H00O 120.0 . . ?
C00I C00P H00P 120.7 . . ?
C00I C00P C00Q 118.6(3) . . ?
C00Q C00P H00P 120.7 . . ?
C00O C00Q H00Q 119.7 . . ?
C00P C00Q C00O 120.6(3) . . ?
C00P C00Q H00Q 119.7 . . ?
C00H C00R H00R 120.0 . . ?
C00T C00R C00H 120.0(3) . . ?
C00T C00R H00R 120.0 . . ?
C00H C00S H00S 120.7 . . ?
C00H C00S C00U 118.6(3) . . ?
C00U C00S H00S 120.7 . . ?
N00N C00T C00R 124.0(3) . . ?
N00N C00T H00T 118.0 . . ?
C00R C00T H00T 118.0 . . ?
N00N C00U C00S 125.0(3) . . ?
N00N C00U H00U 117.5 . . ?
C00S C00U H00U 117.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 O003 C00L O00C 5.6(4) . . . . ?
Zn01 O003 C00L C00K -168.33(17) . . . . ?
Zn01 N004 C00D C008 171.91(18) . . . . ?
Zn01 N004 C00M C00J -171.1(3) . . . . ?
Cl00 C00I C00P C00Q 176.0(2) . . . . ?
C005 C006 C00A C00B 19.5(4) . . . . ?
C005 C009 C00E C00F 36.5(4) . . . . ?
C006 C005 C009 C006 0.4(4) . . . 5_646 ?
C006 C005 C009 C00E -178.2(2) . . . . ?
C006 C009 C00E C00F -142.1(3) 5_646 . . . ?
C006 C00A C00B C007 -178.7(2) . . . . ?
C007 C008 C00D N004 -0.9(4) . . . . ?
C007 C00J C00M N004 -0.9(5) . . . . ?
C008 C007 C00B C00A 171.6(2) . . . . ?
C008 C007 C00J C00M -3.0(4) . . . . ?
C009 C005 C006 C009 -0.4(4) . . . 5_646 ?
C009 C005 C006 C00A -178.7(2) . . . . ?
C009 C006 C00A C00B -158.8(2) 5_646 . . . ?
C009 C00E C00F C00H 176.6(2) . . . . ?
C00B C007 C008 C00D -176.2(2) . . . . ?
C00B C007 C00J C00M 177.1(3) . . . . ?
C00D N004 C00M C00J 4.0(5) . . . . ?
C00E C00F C00H C00R -166.1(3) . . . . ?
C00E C00F C00H C00S 12.7(5) . . . . ?
C00F C00H C00R C00T 177.9(3) . . . . ?
C00F C00H C00S C00U -177.7(3) . . . . ?
C00G C00I C00P C00Q -2.1(4) . . . . ?
C00G C00K C00L O003 -167.5(2) . . . . ?
C00G C00K C00L O00C 18.2(4) . . . . ?
C00G C00K C00O C00Q -1.8(4) . . . . ?
C00H C00R C00T N00N -0.2(5) . . . . ?
C00H C00S C00U N00N -0.1(5) . . . . ?
C00I C00G C00K C00L 178.9(2) . . . . ?
C00I C00G C00K C00O -0.9(4) . . . . ?
C00I C00P C00Q C00O -0.7(5) . . . . ?
C00J C007 C008 C00D 3.9(4) . . . . ?
C00J C007 C00B C00A -8.6(4) . . . . ?
C00K C00G C00I Cl00 -175.17(19) . . . . ?
C00K C00G C00I C00P 2.9(4) . . . . ?
C00K C00O C00Q C00P 2.6(5) . . . . ?
C00L C00K C00O C00Q 178.4(3) . . . . ?
C00M N004 C00D C008 -3.1(4) . . . . ?
C00O C00K C00L O003 12.2(4) . . . . ?
C00O C00K C00L O00C -162.0(3) . . . . ?
C00R C00H C00S C00U 1.1(4) . . . . ?
C00S C00H C00R C00T -1.0(4) . . . . ?
C00T N00N C00U C00S -1.0(5) . . . . ?
C00U N00N C00T C00R 1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
